[CP2K-user] [CP2K:16607] How to optimized PEDOT in cp2k

Najmeh Zahabi n.zahabi1995 at gmail.com
Wed Feb 16 23:32:54 UTC 2022

Dear All,

I am trying to optimize a kind of organic polymer named PEDOT in cp2k and 
comparing the results with gaussian calculations. I already optimized the 
C2H4 in cp2k and the results are well matched with Gaussian. To do this, I 
tried my best to follow the computational methods in the conversation "How 
to optimized dimer or higher cluster in cp2k". But when I do the same for 
PEDOT the SCF does not converge and I am getting the error: 
*********************************************************************** *** 
WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the ***
 *** edges of the unit cell: wrong results in WAVELET solver           ***
Can someone help me with this error? I do not really know how to decide the 
parameters for the Poisson solver, EPS_SCF, EPS_DEFAULT, EPS_FIT. 
Any insights will be greatly appreciated.
I have attached my input file.
Thank you so much for your time and help in advance!!

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